tert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate

C13H17Cl2N3O3 — CID 175489861

IUPACtert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
SMILESCCC1COc2c(Cl)nc(Cl)nc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H17Cl2N3O3/c1-5-7-6-20-8-9(14)16-11(15)17-10(8)18(7)12(19)21-13(2,3)4/h7H,5-6H2,1-4H3
InChIKeyXTNDLRYTKBPLRK-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.70
Rot. Bonds1

About tert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate

tert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate (PubChem CID 175489861) has the molecular formula C13H17Cl2N3O3 and a molecular weight of 334.20 g/mol. Its IUPAC name is tert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
PubChem CID175489861
Molecular FormulaC13H17Cl2N3O3
Molecular Weight334.20 g/mol
Exact Mass333.06
IUPAC Nametert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
SMILESCCC1COc2c(Cl)nc(Cl)nc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H17Cl2N3O3/c1-5-7-6-20-8-9(14)16-11(15)17-10(8)18(7)12(19)21-13(2,3)4/h7H,5-6H2,1-4H3
InChIKeyXTNDLRYTKBPLRK-UHFFFAOYSA-N
XLogP3.70
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate with MolForge

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Related Compounds

tert-butyl 2,4-dichloro-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate
CID 142478107
tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane
CID 166476563
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
2-chloro-4-(1-chloroethenyl)-7-ethyl-8-propyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 123204174
tert-butyl 4-ethyl-2-oxooxathiazolidine-3-carboxylate
CID 123671599
tert-butyl (3S,5R)-5-ethyl-2-oxo-3-(3-trimethylsilylpropyl)pyrrolidine-1-carboxylate
CID 102474515
tert-butyl (3S)-3-ethylmorpholine-4-carboxylate
CID 135215862
1-O-tert-butyl 3-O-methyl (5R)-5-ethyl-2-oxopyrrolidine-1,3-dicarboxylate
CID 170406657
tert-butyl 4,7-dichloro-6-methyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate;ethane
CID 155684317
4-ethyl-3-propanoyl-1,3-oxazolidin-2-one
CID 71379112
tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
CID 143193370
tert-butyl 4-(4-chloro-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylate
CID 58293623

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate?
The IUPAC name of tert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate (CID 175489861) is tert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate?
The canonical SMILES for tert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate is CCC1COc2c(Cl)nc(Cl)nc2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate?
The InChIKey is XTNDLRYTKBPLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O3/c1-5-7-6-20-8-9(14)16-11(15)17-10(8)18(7)12(19)21-13(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate?
tert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate has a molecular weight of 334.20 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dichloro-7-ethyl-6,7-dihydropyrimido[5,4-b][1,4]oxazine-8-carboxylate is sourced from PubChem (CID 175489861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).